Information card for entry 1517187

Structure parameters

• Formula: C42 H52 N10 O4
• Calculated formula: C42 H52 N10 O4
• SMILES: O=C(Nc1c(cc(c(NC(=O)C(C)(C)C)c1)c1nnn(c1)c1ccccc1NC(=O)C(C)(C)C)c1nnn(c1)c1ccccc1NC(=O)C(C)(C)C)C(C)(C)C
• Title of publication: Preorganized aryltriazole foldamers as effective transmembrane transporters for chloride anion.
• Authors of publication: Shang, Jie; Si, Wen; Zhao, Wei; Che, Yanke; Hou, Jun-Li; Jiang, Hua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 4008 - 4011
• a: 13.511 ± 0.003 Å
• b: 33.064 ± 0.007 Å
• c: 11.248 ± 0.002 Å
• α: 90°
• β: 107.86 ± 0.03°
• γ: 90°
• Cell volume: 4782.6 ± 1.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2996
• Weighted residual factors for all reflections included in the refinement: 0.3286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No